Diaqua­(pyridine-2,6-dicarboxyl­ato)nickel(II)

The title compound, [Ni(C₇H₃NO₄)(H₂O)₂], has been prepared by the hydro­thermal reaction of nickel(II) chloride and pyridine-2,6-dicarboxylic acid. It is isostructural with the analogous Cu^II complex.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.005 Å
• R factor = 0.039
• wR factor = 0.103
• Data-to-parameter ratio = 9.8

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact  O2     ..  O2      ..       2.80 Ang.

Alert level C
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT088_ALERT_3_C Poor Data / Parameter Ratio ....................       9.85
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.53 Ratio
PLAT432_ALERT_2_C Short Inter X...Y Contact  C2     ..  C7      ..       3.17 Ang.
PLAT732_ALERT_1_C Angle   Calc      110(5), Rep   110.1(17) ......       2.94 su-Ra
              H51  -O5   -H52     1.555   1.555   1.555
PLAT732_ALERT_1_C Angle   Calc      110(4), Rep   109.9(17) ......       2.35 su-Ra
              H61  -O6   -H62     1.555   1.555   1.555

Alert level G
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   6 ALERT level C = Check and explain
   2 ALERT level G = General alerts; check

   5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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Computing details

Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1999); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Bruker, 1999); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Diaqua(pyridine-2,6-dicarboxylato)nickel(II)

Crystal data

[Ni(C7H3NO4)(H2O)2]	Z = 2
Mr = 259.85	F(000) = 264
Triclinic, P1	Dx = 2.023 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 4.7042 (4) Å	Cell parameters from 1846 reflections
b = 8.9656 (7) Å	θ = 2.0–25.1°
c = 10.3228 (8) Å	µ = 2.28 mm^−1
α = 81.103 (2)°	T = 293 K
β = 85.720 (2)°	Block, green
γ = 83.333 (2)°	0.40 × 0.37 × 0.33 mm
V = 426.51 (6) Å^3

Data collection

Bruker SMART CCD diffractometer	1507 independent reflections
Radiation source: fine-focus sealed tube	1328 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.024
φ and ω scans	θmax = 25.1°, θmin = 2.0°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −5→5
Tmin = 0.418, Tmax = 0.471	k = −7→10
2247 measured reflections	l = −12→11

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.039	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.103	H atoms treated by a mixture of independent and constrained refinement
S = 1.02	w = 1/[σ^2(Fo^2) + (0.0709P)^2] where P = (Fo^2 + 2Fc^2)/3
1507 reflections	(Δ/σ)max < 0.001
153 parameters	Δρmax = 0.63 e Å^−3
6 restraints	Δρmin = −0.74 e Å^−3

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Ni1	0.79030 (8)	0.07048 (5)	0.21690 (4)	0.0249 (2)
C1	0.3484 (7)	0.2410 (4)	0.0746 (3)	0.0261 (7)
C2	0.4369 (7)	0.3435 (4)	0.1642 (3)	0.0251 (7)
C3	0.3351 (8)	0.4918 (4)	0.1739 (4)	0.0304 (8)
H3A	0.1927	0.5430	0.1208	0.037*
C4	0.4495 (8)	0.5627 (4)	0.2643 (4)	0.0317 (8)
H4A	0.3828	0.6626	0.2730	0.038*
C5	0.6648 (8)	0.4854 (4)	0.3429 (3)	0.0287 (8)
H5A	0.7434	0.5323	0.4040	0.034*
C6	0.7572 (7)	0.3376 (4)	0.3269 (3)	0.0247 (7)
C7	0.9934 (7)	0.2326 (4)	0.3957 (3)	0.0260 (7)
N1	0.6422 (6)	0.2719 (3)	0.2402 (3)	0.0232 (6)
O1	0.1414 (6)	0.2814 (3)	0.0065 (3)	0.0370 (6)
O2	0.4999 (6)	0.1130 (3)	0.0796 (3)	0.0348 (6)
O3	1.0495 (5)	0.1055 (3)	0.3525 (3)	0.0322 (6)
O4	1.1140 (6)	0.2739 (3)	0.4830 (2)	0.0366 (6)
O5	1.0423 (5)	−0.0928 (3)	0.1459 (3)	0.0319 (6)
H51	0.973 (11)	−0.141 (6)	0.088 (5)	0.084 (19)*
H52	1.221 (8)	−0.074 (8)	0.121 (6)	0.12 (3)*
O6	0.5475 (6)	−0.0890 (3)	0.3429 (3)	0.0363 (6)
H61	0.647 (9)	−0.143 (5)	0.408 (4)	0.064 (16)*
H62	0.390 (9)	−0.039 (6)	0.376 (4)	0.09 (2)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ni1	0.0256 (3)	0.0193 (3)	0.0312 (3)	0.00457 (18)	−0.01097 (18)	−0.00872 (19)
C1	0.0241 (16)	0.0258 (18)	0.0280 (17)	−0.0003 (14)	−0.0034 (14)	−0.0037 (14)
C2	0.0247 (17)	0.0246 (17)	0.0257 (16)	−0.0011 (14)	−0.0028 (13)	−0.0029 (14)
C3	0.0284 (18)	0.0257 (18)	0.0368 (19)	0.0016 (14)	−0.0096 (15)	−0.0028 (15)
C4	0.0360 (19)	0.0192 (17)	0.040 (2)	0.0016 (15)	−0.0057 (16)	−0.0067 (15)
C5	0.0340 (18)	0.0273 (18)	0.0274 (17)	−0.0046 (15)	−0.0057 (14)	−0.0092 (15)
C6	0.0270 (17)	0.0230 (17)	0.0249 (16)	−0.0037 (14)	−0.0028 (13)	−0.0050 (14)
C7	0.0225 (16)	0.0262 (18)	0.0287 (17)	−0.0017 (14)	−0.0031 (14)	−0.0026 (15)
N1	0.0238 (14)	0.0207 (14)	0.0253 (14)	−0.0001 (11)	−0.0044 (11)	−0.0041 (11)
O1	0.0377 (14)	0.0330 (14)	0.0433 (15)	0.0032 (12)	−0.0212 (12)	−0.0116 (12)
O2	0.0363 (14)	0.0314 (14)	0.0397 (14)	0.0053 (11)	−0.0157 (11)	−0.0144 (12)
O3	0.0317 (13)	0.0271 (14)	0.0394 (14)	0.0060 (10)	−0.0141 (11)	−0.0108 (11)
O4	0.0424 (15)	0.0338 (15)	0.0361 (14)	0.0002 (12)	−0.0209 (12)	−0.0076 (12)
O5	0.0279 (13)	0.0309 (14)	0.0378 (14)	0.0051 (11)	−0.0075 (11)	−0.0110 (12)
O6	0.0309 (14)	0.0328 (15)	0.0425 (15)	0.0008 (12)	−0.0081 (12)	0.0024 (12)

Geometric parameters (Å, º)

Ni1—N1	1.903 (3)	C4—C5	1.396 (5)
Ni1—O5	1.971 (2)	C4—H4A	0.930
Ni1—O2	2.005 (2)	C5—C6	1.377 (5)
Ni1—O3	2.006 (2)	C5—H5A	0.930
Ni1—O6	2.150 (3)	C6—N1	1.323 (4)
C1—O1	1.231 (4)	C6—C7	1.514 (5)
C1—O2	1.274 (4)	C7—O4	1.225 (4)
C1—C2	1.511 (5)	C7—O3	1.280 (4)
C2—N1	1.332 (4)	O5—H51	0.89 (3)
C2—C3	1.376 (5)	O5—H52	0.89 (3)
C3—C4	1.379 (5)	O6—H61	0.89 (3)
C3—H3A	0.930	O6—H62	0.89 (3)
N1—Ni1—O5	158.02 (12)	C5—C4—H4A	119.8
N1—Ni1—O2	80.19 (11)	C6—C5—C4	117.9 (3)
O5—Ni1—O2	99.14 (11)	C6—C5—H5A	121.1
N1—Ni1—O3	80.41 (10)	C4—C5—H5A	121.1
O5—Ni1—O3	97.25 (10)	N1—C6—C5	120.4 (3)
O2—Ni1—O3	160.15 (11)	N1—C6—C7	111.6 (3)
N1—Ni1—O6	109.66 (11)	C5—C6—C7	128.0 (3)
O5—Ni1—O6	92.32 (11)	O4—C7—O3	126.1 (3)
O2—Ni1—O6	93.64 (11)	O4—C7—C6	119.8 (3)
O3—Ni1—O6	96.82 (11)	O3—C7—C6	114.1 (3)
O1—C1—O2	125.0 (3)	C6—N1—C2	122.7 (3)
O1—C1—C2	120.6 (3)	C6—N1—Ni1	118.5 (2)
O2—C1—C2	114.4 (3)	C2—N1—Ni1	118.7 (2)
N1—C2—C3	120.2 (3)	C1—O2—Ni1	115.4 (2)
N1—C2—C1	111.0 (3)	C7—O3—Ni1	115.2 (2)
C3—C2—C1	128.8 (3)	Ni1—O5—H51	118 (4)
C2—C3—C4	118.3 (3)	Ni1—O5—H52	117 (4)
C2—C3—H3A	120.8	H51—O5—H52	110.1 (17)
C4—C3—H3A	120.8	Ni1—O6—H61	113 (3)
C3—C4—C5	120.5 (3)	Ni1—O6—H62	109 (4)
C3—C4—H4A	119.8	H61—O6—H62	109.9 (17)
O1—C1—C2—N1	172.6 (3)	C1—C2—N1—Ni1	3.0 (4)
O2—C1—C2—N1	−5.8 (4)	O5—Ni1—N1—C6	−86.8 (4)
O1—C1—C2—C3	−7.7 (6)	O2—Ni1—N1—C6	−177.0 (3)
O2—C1—C2—C3	173.9 (4)	O3—Ni1—N1—C6	−1.2 (2)
N1—C2—C3—C4	−0.5 (5)	O6—Ni1—N1—C6	92.6 (3)
C1—C2—C3—C4	179.8 (3)	O5—Ni1—N1—C2	90.0 (4)
C2—C3—C4—C5	0.5 (6)	O2—Ni1—N1—C2	−0.1 (2)
C3—C4—C5—C6	−0.1 (6)	O3—Ni1—N1—C2	175.6 (3)
C4—C5—C6—N1	−0.4 (5)	O6—Ni1—N1—C2	−90.5 (3)
C4—C5—C6—C7	177.4 (3)	O1—C1—O2—Ni1	−172.4 (3)
N1—C6—C7—O4	−177.0 (3)	C2—C1—O2—Ni1	5.9 (4)
C5—C6—C7—O4	5.0 (6)	N1—Ni1—O2—C1	−3.5 (3)
N1—C6—C7—O3	4.0 (4)	O5—Ni1—O2—C1	−161.2 (3)
C5—C6—C7—O3	−174.0 (3)	O3—Ni1—O2—C1	−15.9 (5)
C5—C6—N1—C2	0.5 (5)	O6—Ni1—O2—C1	105.9 (3)
C7—C6—N1—C2	−177.7 (3)	O4—C7—O3—Ni1	176.0 (3)
C5—C6—N1—Ni1	177.2 (3)	C6—C7—O3—Ni1	−5.0 (4)
C7—C6—N1—Ni1	−1.0 (4)	N1—Ni1—O3—C7	3.6 (2)
C3—C2—N1—C6	0.0 (5)	O5—Ni1—O3—C7	161.5 (3)
C1—C2—N1—C6	179.7 (3)	O2—Ni1—O3—C7	16.1 (5)
C3—C2—N1—Ni1	−176.8 (3)	O6—Ni1—O3—C7	−105.2 (3)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O5—H51···O1^i	0.89 (3)	1.85 (3)	2.729 (4)	167 (6)
O5—H52···O2^ii	0.89 (3)	2.22 (5)	2.970 (4)	142 (6)
O6—H62···O3^iii	0.89 (3)	1.95 (3)	2.759 (4)	150 (4)
O6—H61···O4^iv	0.89 (3)	1.84 (3)	2.722 (3)	169 (4)

Symmetry codes: (i) −x+1, −y, −z; (ii) x+1, y, z; (iii) x−1, y, z; (iv) −x+2, −y, −z+1.